A DFT Study on the Selectivity of CO2 Reduction Electrocatalyzed by Heterofluorene bis-NHC Ni Pincer Complexes: Interplay of Media and Structure Factors

2021 ◽  
pp. 108690
Author(s):  
Miao Dai ◽  
Hai-Hua Huang ◽  
Lianglin Liu ◽  
Xianfang Xu ◽  
Zhuofeng Ke
Keyword(s):  
Co2 Reduction ◽  
Dft Study ◽  
Pincer Complexes ◽  
Structure Factors

Electrochemical CO2 reduction on graphdiyne: a DFT Study

2021 ◽  
Author(s):  
Tianfu Liu ◽  
Qi Wang ◽  
Guoxiong Wang ◽  
Xinhe Bao
Keyword(s):  
Co2 Reduction ◽  
Dft Study ◽  
Physiochemical Properties ◽  
Electrochemical Co2 Reduction

Graphdiyne, a new member of the 2D carbon family, has exhibited interesting physiochemical properties for academic attention. Its π-conjugated structure with unique sp-sp2 bonding shows great potential for electrocatalysis. As...

Ni pincer complex catalytic hydroboration of CO2: a DFT study on the influence of borane reductants on the selective reduction

2021 ◽  
Author(s):  
Nana Ma ◽  
Qingli Xu ◽  
Chenhao Tu ◽  
Wenyue Guo ◽  
Guisheng Zhang
Keyword(s):  
Co2 Reduction ◽  
Selective Reduction ◽  
Dft Study ◽  
Pincer Complex

It has been reported that either the boryl formate (HCOOBR2), bis(boryl)acetal (R2BOCH2OBR2), or methoxy borane (R2BOCH3) product of CO2 reduction is selectively afforded adopting the Nickel (Ni) pincer catalyst by...

Mechanistic insights into the non-bifunctional hydrogenation of esters by Co(ii) pincer complexes: a DFT study

2019 ◽  
Vol 48 (42) ◽  
pp. 16083-16090 ◽  
Author(s):  
Animesh Chowdhury ◽  
Santu Biswas ◽  
Anup Pramanik ◽  
Pranab Sarkar
Keyword(s):  
Catalytic Hydrogenation ◽  
Dft Study ◽  
Pincer Complexes

Mechanistic details have been investigated for the catalytic hydrogenation of esters to alcohols by Co(ii) pincer complexes.

CO2 reduction by a Mn electrocatalyst in the presence of a Lewis acid: a DFT study on the reaction mechanism

2019 ◽  
Vol 3 (7) ◽  
pp. 1730-1738
Author(s):  
Miho Isegawa ◽  
Akhilesh K. Sharma
Keyword(s):  
Reaction Mechanism ◽  
Lewis Acid ◽  
Co2 Reduction ◽  
Dft Study

The addition of a Lewis acid (Mg2+) has been shown to improve the efficiency of CO2 reduction by homogeneous electrocatalysts.

Ambiguous electrocatalytic CO2 reduction behaviour of a nickel bis(aldimino)pyridine pincer complex

2016 ◽  
Vol 45 (39) ◽  
pp. 15285-15289 ◽  
Author(s):  
Remya Narayanan ◽  
Meaghan McKinnon ◽  
Blake R. Reed ◽  
Ken T. Ngo ◽  
Stanislav Groysman ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Co2 Reduction ◽  
Pincer Complexes ◽  
Pincer Complex ◽  
Reduction Behaviour

The electrochemical properties of two Ni(NNN)X2 pincer complexes are reported where X = Cl or Br and NNN is N,N′-(2,6-diisopropylphenyl)bis-aldiminopyridine.

DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction

2018 ◽  
Vol 122 (14) ◽  
pp. 7712-7719 ◽  
Author(s):  
Yuelin Wang ◽  
Yu Tian ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Co2 Reduction ◽  
Reduction Reaction ◽  
Dft Study ◽  
Co2 Reduction Reaction

Synthesis and comparison of nickel, palladium, and platinum bis(N-heterocyclic carbene) pincer complexes for electrocatalytic CO2 reduction

2018 ◽  
Vol 47 (6) ◽  
pp. 1827-1840 ◽  
Author(s):  
J. A. Therrien ◽  
M. O. Wolf ◽  
B. O. Patrick
Keyword(s):  
Carbon Dioxide ◽  
Co2 Reduction ◽  
Pincer Complexes ◽  
Electrocatalytic Reduction

Nickel, palladium, and platinum bis(N-heterocyclic carbene) pincer complexes are synthesized, surveyed, and compared for electrocatalytic reduction of carbon dioxide.

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